2,3,5-trifluoro-1-N-methylbenzene-1,4-diamine

C7H7F3N2 — CID 18457361

IUPAC2,3,5-trifluoro-1-N-methylbenzene-1,4-diamine
SMILESCNc1cc(F)c(N)c(F)c1F
InChIInChI=1S/C7H7F3N2/c1-12-4-2-3(8)7(11)6(10)5(4)9/h2,12H,11H2,1H3
InChIKeyROCDXEAIXWQEGN-UHFFFAOYSA-N
MW176.14 g/mol
LogP1.73
Rot. Bonds1

About 2,3,5-trifluoro-1-N-methylbenzene-1,4-diamine

2,3,5-trifluoro-1-N-methylbenzene-1,4-diamine (PubChem CID 18457361) has the molecular formula C7H7F3N2 and a molecular weight of 176.14 g/mol. Its IUPAC name is 2,3,5-trifluoro-1-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2,3,5-trifluoro-1-N-methylbenzene-1,4-diamine
PubChem CID18457361
Molecular FormulaC7H7F3N2
Molecular Weight176.14 g/mol
Exact Mass176.06
IUPAC Name2,3,5-trifluoro-1-N-methylbenzene-1,4-diamine
SMILESCNc1cc(F)c(N)c(F)c1F
InChIInChI=1S/C7H7F3N2/c1-12-4-2-3(8)7(11)6(10)5(4)9/h2,12H,11H2,1H3
InChIKeyROCDXEAIXWQEGN-UHFFFAOYSA-N
XLogP1.73
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.14
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2,3,5-trifluoro-1-N-methylbenzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-1-N-methylbenzene-1,4-diamine?
The IUPAC name of 2,3,5-trifluoro-1-N-methylbenzene-1,4-diamine (CID 18457361) is 2,3,5-trifluoro-1-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 2,3,5-trifluoro-1-N-methylbenzene-1,4-diamine?
The canonical SMILES for 2,3,5-trifluoro-1-N-methylbenzene-1,4-diamine is CNc1cc(F)c(N)c(F)c1F.
What is the InChIKey of 2,3,5-trifluoro-1-N-methylbenzene-1,4-diamine?
The InChIKey is ROCDXEAIXWQEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2/c1-12-4-2-3(8)7(11)6(10)5(4)9/h2,12H,11H2,1H3.
What are the key properties of 2,3,5-trifluoro-1-N-methylbenzene-1,4-diamine?
2,3,5-trifluoro-1-N-methylbenzene-1,4-diamine has a molecular weight of 176.14 g/mol, XLogP of 1.73, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-1-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 18457361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).